12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C22H24N6O3S — CID 15988327

IUPAC12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C22H24N6O3S/c1-25-21(30)20-16(9-14-32-20)28-18(23-24-22(25)28)7-8-19(29)27-12-10-26(11-13-27)15-5-3-4-6-17(15)31-2/h3-6,9,14H,7-8,10-13H2,1-2H3
InChIKeyBTOSMYJFQFKWMK-UHFFFAOYSA-N
MW452.54 g/mol
LogP1.93
Rot. Bonds5

About 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 15988327) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID15988327
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCOc1ccccc1N1CCN(C(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C22H24N6O3S/c1-25-21(30)20-16(9-14-32-20)28-18(23-24-22(25)28)7-8-19(29)27-12-10-26(11-13-27)15-5-3-4-6-17(15)31-2/h3-6,9,14H,7-8,10-13H2,1-2H3
InChIKeyBTOSMYJFQFKWMK-UHFFFAOYSA-N
XLogP1.93
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 15988327) is 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is COc1ccccc1N1CCN(C(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)CC1.
What is the InChIKey of 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is BTOSMYJFQFKWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-25-21(30)20-16(9-14-32-20)28-18(23-24-22(25)28)7-8-19(29)27-12-10-26(11-13-27)15-5-3-4-6-17(15)31-2/h3-6,9,14H,7-8,10-13H2,1-2H3.
What are the key properties of 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 452.54 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 15988327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).